N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide

C17H11BrFN5OS — CID 154805030

IUPACN-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc(F)c(Br)cc3s2)c(-c2cccnc2)n1
InChIInChI=1S/C17H11BrFN5OS/c1-24-8-10(15(23-24)9-3-2-4-20-7-9)16(25)22-17-21-13-6-12(19)11(18)5-14(13)26-17/h2-8H,1H3,(H,21,22,25)
InChIKeyXGNDIGWQAYNKAG-UHFFFAOYSA-N
MW432.28 g/mol
LogP4.25
Rot. Bonds3

About N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide

N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide (PubChem CID 154805030) has the molecular formula C17H11BrFN5OS and a molecular weight of 432.28 g/mol. Its IUPAC name is N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
PubChem CID154805030
Molecular FormulaC17H11BrFN5OS
Molecular Weight432.28 g/mol
Exact Mass430.99
IUPAC NameN-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc(F)c(Br)cc3s2)c(-c2cccnc2)n1
InChIInChI=1S/C17H11BrFN5OS/c1-24-8-10(15(23-24)9-3-2-4-20-7-9)16(25)22-17-21-13-6-12(19)11(18)5-14(13)26-17/h2-8H,1H3,(H,21,22,25)
InChIKeyXGNDIGWQAYNKAG-UHFFFAOYSA-N
XLogP4.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide (CID 154805030) is N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2nc3cc(F)c(Br)cc3s2)c(-c2cccnc2)n1.
What is the InChIKey of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The InChIKey is XGNDIGWQAYNKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5OS/c1-24-8-10(15(23-24)9-3-2-4-20-7-9)16(25)22-17-21-13-6-12(19)11(18)5-14(13)26-17/h2-8H,1H3,(H,21,22,25).
What are the key properties of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide?
N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide has a molecular weight of 432.28 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 154805030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).